data_30385 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30385 _Entry.Title ; Solution structure of conotoxin reg3b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-18 _Entry.Accession_date 2017-12-18 _Entry.Last_release_date 2018-01-16 _Entry.Original_release_date 2018-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30385 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 F. Mari F. . . . 30385 2 S. Dovell S. . . . 30385 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID mini-M . 30385 'multi-turn scaffold' . 30385 toxin . 30385 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30385 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 86 30385 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-07 2017-12-18 update BMRB 'update entry citation' 30385 1 . . 2018-01-19 2017-12-18 original author 'original release' 30385 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BX9 . 30385 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30385 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/febs.14372 _Citation.PubMed_ID 29283511 _Citation.Full_citation . _Citation.Title ; Structural plasticity of mini-M conotoxins - expression of all mini-M subtypes by Conus regius. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 285 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 887 _Citation.Page_last 902 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aldo Franco A. . . . 30385 1 2 Sanaz Dovell S. . . . 30385 1 3 Carolina Moller C. . . . 30385 1 4 Meghan Grandal M. . . . 30385 1 5 Evan Clark E. . . . 30385 1 6 Frank Mari F. . . . 30385 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30385 _Assembly.ID 1 _Assembly.Name Conotoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30385 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30385 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCTALCSRYHCLPCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1678.076 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID reg3b na 30385 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CYS . 30385 1 2 . CYS . 30385 1 3 . THR . 30385 1 4 . ALA . 30385 1 5 . LEU . 30385 1 6 . CYS . 30385 1 7 . SER . 30385 1 8 . ARG . 30385 1 9 . TYR . 30385 1 10 . HIS . 30385 1 11 . CYS . 30385 1 12 . LEU . 30385 1 13 . PRO . 30385 1 14 . CYS . 30385 1 15 . CYS . 30385 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 30385 1 . CYS 2 2 30385 1 . THR 3 3 30385 1 . ALA 4 4 30385 1 . LEU 5 5 30385 1 . CYS 6 6 30385 1 . SER 7 7 30385 1 . ARG 8 8 30385 1 . TYR 9 9 30385 1 . HIS 10 10 30385 1 . CYS 11 11 30385 1 . LEU 12 12 30385 1 . PRO 13 13 30385 1 . CYS 14 14 30385 1 . CYS 15 15 30385 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30385 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 101314 organism . 'Conus regius' 'Crown cone' . . Eukaryota Metazoa Conus regius . . . . . . . . . . . . 'venom duct' 30385 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30385 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . na . . . . . . . . . . . . . . . . 30385 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30385 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 reg3b 'natural abundance' . . 1 $entity_1 . . 1.275 . . mM . . . . 30385 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 30385 1 3 TSP 'natural abundance' . . . . . . 0.025 . . mM . . . . 30385 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30385 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30385 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'ionic strength is low-medium.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 30385 1 pressure 1 . atm 30385 1 temperature 298 . K 30385 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30385 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'ionic strength is low-medium.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 30385 2 pressure 1 . atm 30385 2 temperature 273 . K 30385 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30385 _Sample_condition_list.ID 3 _Sample_condition_list.Details 'ionic strength is low-medium.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 30385 3 pressure 1 . atm 30385 3 temperature 283 . K 30385 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30385 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30385 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30385 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30385 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30385 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30385 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30385 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30385 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30385 3 'peak picking' 30385 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30385 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30385 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30385 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30385 _Software.ID 5 _Software.Type . _Software.Name AQUA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rullmann, Doreleijers and Kaptein' . . 30385 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30385 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30385 _Software.ID 6 _Software.Type . _Software.Name Procheck _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 30385 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30385 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30385 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30385 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30385 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 900 . . . 30385 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 30385 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30385 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D_NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 2 2D_TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 8 '1D 1H exchange' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30385 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30385 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30385 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30385 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 2D_NOESY . . . 30385 1 2 2D_TOCSY . . . 30385 1 3 DQF-COSY . . . 30385 1 4 '2D 1H-1H NOESY' . . . 30385 1 5 '2D 1H-1H TOCSY' . . . 30385 1 6 '2D 1H-1H TOCSY' . . . 30385 1 7 '2D 1H-1H NOESY' . . . 30385 1 8 '1D 1H exchange' . . . 30385 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS HA H 1 4.265 0.002 . 1 . . . . A 1 CYS HA . 30385 1 2 . 1 1 1 1 CYS HB2 H 1 3.310 0.005 . 2 . . . . A 1 CYS HB2 . 30385 1 3 . 1 1 1 1 CYS HB3 H 1 3.014 0.003 . 2 . . . . A 1 CYS HB3 . 30385 1 4 . 1 1 2 2 CYS H H 1 9.069 0.001 . 1 . . . . A 2 CYS H . 30385 1 5 . 1 1 2 2 CYS HA H 1 4.828 0.003 . 1 . . . . A 2 CYS HA . 30385 1 6 . 1 1 2 2 CYS HB2 H 1 3.284 0.004 . 2 . . . . A 2 CYS HB2 . 30385 1 7 . 1 1 2 2 CYS HB3 H 1 3.235 0.004 . 2 . . . . A 2 CYS HB3 . 30385 1 8 . 1 1 3 3 THR H H 1 8.670 0.014 . 1 . . . . A 3 THR H . 30385 1 9 . 1 1 3 3 THR HA H 1 4.360 0.042 . 1 . . . . A 3 THR HA . 30385 1 10 . 1 1 3 3 THR HB H 1 4.299 0.012 . 1 . . . . A 3 THR HB . 30385 1 11 . 1 1 3 3 THR HG21 H 1 1.254 0.001 . 1 . . . . A 3 THR HG21 . 30385 1 12 . 1 1 3 3 THR HG22 H 1 1.254 0.001 . 1 . . . . A 3 THR HG22 . 30385 1 13 . 1 1 3 3 THR HG23 H 1 1.254 0.001 . 1 . . . . A 3 THR HG23 . 30385 1 14 . 1 1 4 4 ALA H H 1 8.126 0.006 . 1 . . . . A 4 ALA H . 30385 1 15 . 1 1 4 4 ALA HA H 1 4.376 0.006 . 1 . . . . A 4 ALA HA . 30385 1 16 . 1 1 4 4 ALA HB1 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB1 . 30385 1 17 . 1 1 4 4 ALA HB2 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB2 . 30385 1 18 . 1 1 4 4 ALA HB3 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB3 . 30385 1 19 . 1 1 5 5 LEU H H 1 8.418 0.002 . 1 . . . . A 5 LEU H . 30385 1 20 . 1 1 5 5 LEU HA H 1 4.323 0.004 . 1 . . . . A 5 LEU HA . 30385 1 21 . 1 1 5 5 LEU HB2 H 1 1.797 0.003 . 2 . . . . A 5 LEU HB2 . 30385 1 22 . 1 1 5 5 LEU HB3 H 1 1.796 0.003 . 2 . . . . A 5 LEU HB3 . 30385 1 23 . 1 1 5 5 LEU HG H 1 1.575 0.004 . 1 . . . . A 5 LEU HG . 30385 1 24 . 1 1 5 5 LEU HD11 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD11 . 30385 1 25 . 1 1 5 5 LEU HD12 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD12 . 30385 1 26 . 1 1 5 5 LEU HD13 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD13 . 30385 1 27 . 1 1 5 5 LEU HD21 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD21 . 30385 1 28 . 1 1 5 5 LEU HD22 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD22 . 30385 1 29 . 1 1 5 5 LEU HD23 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD23 . 30385 1 30 . 1 1 6 6 CYS H H 1 8.265 0.001 . 1 . . . . A 6 CYS H . 30385 1 31 . 1 1 6 6 CYS HA H 1 4.584 0.011 . 1 . . . . A 6 CYS HA . 30385 1 32 . 1 1 6 6 CYS HB2 H 1 3.397 0.010 . 2 . . . . A 6 CYS HB2 . 30385 1 33 . 1 1 6 6 CYS HB3 H 1 3.259 0.003 . 2 . . . . A 6 CYS HB3 . 30385 1 34 . 1 1 7 7 SER H H 1 8.590 0.001 . 1 . . . . A 7 SER H . 30385 1 35 . 1 1 7 7 SER HA H 1 4.390 0.007 . 1 . . . . A 7 SER HA . 30385 1 36 . 1 1 7 7 SER HB2 H 1 4.031 0.002 . 2 . . . . A 7 SER HB2 . 30385 1 37 . 1 1 7 7 SER HB3 H 1 3.902 0.007 . 2 . . . . A 7 SER HB3 . 30385 1 38 . 1 1 8 8 ARG HA H 1 4.006 0.004 . 1 . . . . A 8 ARG HA . 30385 1 39 . 1 1 8 8 ARG HB2 H 1 1.646 0.004 . 2 . . . . A 8 ARG HB2 . 30385 1 40 . 1 1 8 8 ARG HB3 H 1 1.446 0.006 . 2 . . . . A 8 ARG HB3 . 30385 1 41 . 1 1 8 8 ARG HG2 H 1 1.142 0.004 . 2 . . . . A 8 ARG HG2 . 30385 1 42 . 1 1 8 8 ARG HG3 H 1 0.985 0.007 . 2 . . . . A 8 ARG HG3 . 30385 1 43 . 1 1 8 8 ARG HD2 H 1 2.953 0.006 . 2 . . . . A 8 ARG HD2 . 30385 1 44 . 1 1 8 8 ARG HD3 H 1 2.954 0.005 . 2 . . . . A 8 ARG HD3 . 30385 1 45 . 1 1 8 8 ARG HE H 1 7.044 0.001 . 1 . . . . A 8 ARG HE . 30385 1 46 . 1 1 9 9 TYR H H 1 7.945 0.033 . 1 . . . . A 9 TYR H . 30385 1 47 . 1 1 9 9 TYR HA H 1 4.529 0.002 . 1 . . . . A 9 TYR HA . 30385 1 48 . 1 1 9 9 TYR HB2 H 1 3.168 0.007 . 2 . . . . A 9 TYR HB2 . 30385 1 49 . 1 1 9 9 TYR HB3 H 1 2.690 0.004 . 2 . . . . A 9 TYR HB3 . 30385 1 50 . 1 1 9 9 TYR HD1 H 1 7.154 0.001 . 1 . . . . A 9 TYR HD1 . 30385 1 51 . 1 1 9 9 TYR HD2 H 1 7.154 0.001 . 1 . . . . A 9 TYR HD2 . 30385 1 52 . 1 1 9 9 TYR HE1 H 1 6.813 0.000 . 1 . . . . A 9 TYR HE1 . 30385 1 53 . 1 1 9 9 TYR HE2 H 1 6.813 0.000 . 1 . . . . A 9 TYR HE2 . 30385 1 54 . 1 1 10 10 HIS H H 1 8.044 0.003 . 1 . . . . A 10 HIS H . 30385 1 55 . 1 1 10 10 HIS HA H 1 4.646 0.003 . 1 . . . . A 10 HIS HA . 30385 1 56 . 1 1 10 10 HIS HB2 H 1 3.357 0.005 . 2 . . . . A 10 HIS HB2 . 30385 1 57 . 1 1 10 10 HIS HB3 H 1 3.252 0.005 . 2 . . . . A 10 HIS HB3 . 30385 1 58 . 1 1 11 11 CYS HA H 1 4.655 0.005 . 1 . . . . A 11 CYS HA . 30385 1 59 . 1 1 11 11 CYS HB2 H 1 3.352 0.003 . 2 . . . . A 11 CYS HB2 . 30385 1 60 . 1 1 11 11 CYS HB3 H 1 2.975 0.002 . 2 . . . . A 11 CYS HB3 . 30385 1 61 . 1 1 12 12 LEU H H 1 8.233 0.002 . 1 . . . . A 12 LEU H . 30385 1 62 . 1 1 12 12 LEU HA H 1 4.570 0.013 . 1 . . . . A 12 LEU HA . 30385 1 63 . 1 1 12 12 LEU HB2 H 1 1.559 0.028 . 1 . . . . A 12 LEU HB2 . 30385 1 64 . 1 1 12 12 LEU HB3 H 1 1.559 0.028 . 1 . . . . A 12 LEU HB3 . 30385 1 65 . 1 1 12 12 LEU HG H 1 1.420 0.004 . 1 . . . . A 12 LEU HG . 30385 1 66 . 1 1 12 12 LEU HD11 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD11 . 30385 1 67 . 1 1 12 12 LEU HD12 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD12 . 30385 1 68 . 1 1 12 12 LEU HD13 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD13 . 30385 1 69 . 1 1 12 12 LEU HD21 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD21 . 30385 1 70 . 1 1 12 12 LEU HD22 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD22 . 30385 1 71 . 1 1 12 12 LEU HD23 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD23 . 30385 1 72 . 1 1 13 13 PRO HA H 1 4.610 0.002 . 1 . . . . A 13 PRO HA . 30385 1 73 . 1 1 13 13 PRO HB2 H 1 2.404 0.004 . 2 . . . . A 13 PRO HB2 . 30385 1 74 . 1 1 13 13 PRO HB3 H 1 1.770 0.005 . 2 . . . . A 13 PRO HB3 . 30385 1 75 . 1 1 13 13 PRO HG2 H 1 2.100 0.003 . 2 . . . . A 13 PRO HG2 . 30385 1 76 . 1 1 13 13 PRO HG3 H 1 1.979 0.082 . 2 . . . . A 13 PRO HG3 . 30385 1 77 . 1 1 13 13 PRO HD2 H 1 3.599 0.002 . 2 . . . . A 13 PRO HD2 . 30385 1 78 . 1 1 13 13 PRO HD3 H 1 3.516 0.006 . 2 . . . . A 13 PRO HD3 . 30385 1 79 . 1 1 14 14 CYS H H 1 9.294 0.002 . 1 . . . . A 14 CYS H . 30385 1 80 . 1 1 14 14 CYS HA H 1 4.940 0.003 . 1 . . . . A 14 CYS HA . 30385 1 81 . 1 1 14 14 CYS HB2 H 1 3.275 0.002 . 2 . . . . A 14 CYS HB2 . 30385 1 82 . 1 1 14 14 CYS HB3 H 1 3.123 0.003 . 2 . . . . A 14 CYS HB3 . 30385 1 83 . 1 1 15 15 CYS H H 1 8.627 0.005 . 1 . . . . A 15 CYS H . 30385 1 84 . 1 1 15 15 CYS HA H 1 4.417 0.004 . 1 . . . . A 15 CYS HA . 30385 1 85 . 1 1 15 15 CYS HB2 H 1 3.352 0.005 . 2 . . . . A 15 CYS HB2 . 30385 1 86 . 1 1 15 15 CYS HB3 H 1 2.902 0.003 . 2 . . . . A 15 CYS HB3 . 30385 1 stop_ save_